CID 6481482

[(3as,6ar,9ar,9bs)-3,6,9-trimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylpropanoate

Structural Information

Molecular Formula
C19H24O4
SMILES
CC(C)C(=O)OC1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3
InChI
InChI=1S/C19H24O4/c1-9(2)18(20)22-15-8-14-10(3)6-7-13-11(4)19(21)23-17(13)16(14)12(15)5/h9,13-17H,3-8H2,1-2H3/t13-,14-,15?,16-,17-/m0/s1
InChIKey
AKXLMIWFRPOECM-RYVYUVHZSA-N
Compound name
[(3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.16745 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.174726 172.9
[M+Na]+ 339.156668 178.1
[M-H]- 315.160174 179.6
[M+NH4]+ 334.201273 190.9
[M+K]+ 355.130608 177.3
[M+H-H2O]+ 299.164710 170.5
[M+HCOO]- 361.165651 186.2
[M+CH3COO]- 375.181301 211.3
[M+Na-2H]- 337.142116 167.5
[M]+ 316.16690142 168.9
[M]- 316.16799858 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.